#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008050.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2008050
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  20
_journal_page_last  22
_publ_section_title
;
An adduct of aquadichlorodiphenyltin(IV) and
4,4,8,8-tetrakis(1-pyrazolyl)pyrazabole
;
loop_
_publ_author_name
  'Dey, Dilip Kumar'
  'Das, Mrinal Kanti'
  'Chinnakali, Kandasamy'
  'Fun, Hoong-Kun'
  'Razak, Ibrahim Abdul'
_chemical_formula_sum  'C30 H30 B2 Cl2 N12 O Sn'
_chemical_formula_iupac  '[Sn Cl2 (C6 H5)2 (H2 O)], C18 H18 B2 N12'
_chemical_formula_weight  785.87
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y+1/2, z'
  '-x+1/2, y+1/2, z+1/2'
_cell_length_a  23.930(2)
_cell_length_b  12.5245(11)
_cell_length_c  11.903(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3567.5(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.463
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.039
_refine_ls_wR_factor_obs  0.081
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Sn 0.299269(15) 0.55668(3) 0.26749(6) 0.04249(10) Uani d . 1 . Sn
  Cl1 0.39009(6) 0.64955(12) 0.2785(2) 0.0625(4) Uani d . 1 . Cl
  Cl2 0.25313(7) 0.71373(12) 0.3193(2) 0.0620(4) Uani d . 1 . Cl
  O1 0.20916(14) 0.4926(3) 0.2566(7) 0.0564(14) Uani d . 1 . O
  N1 0.1097(2) 0.2892(4) 0.3087(5) 0.0460(13) Uani d . 1 . N
  N2 0.0771(2) 0.3732(4) 0.3394(5) 0.0442(12) Uani d . 1 . N
  N3 0.0784(2) 0.4348(4) 0.1390(5) 0.0440(12) Uani d . 1 . N
  N4 0.1066(2) 0.3461(4) 0.1058(5) 0.0439(13) Uani d . 1 . N
  N5 0.0712(2) 0.1647(4) 0.1634(5) 0.0467(12) Uani d . 1 . N
  N6 0.0530(3) 0.0995(5) 0.2472(7) 0.087(3) Uani d . 1 . N
  N7 0.1743(2) 0.2093(4) 0.1674(4) 0.0439(12) Uani d . 1 . N
  N8 0.2162(2) 0.2820(4) 0.1830(6) 0.060(2) Uani d . 1 . N
  N9 0.0533(2) 0.5604(3) 0.2902(6) 0.055(2) Uani d . 1 . N
  N10 0.1070(2) 0.5972(4) 0.3103(5) 0.061(2) Uani d . 1 . N
  N11 -0.0131(2) 0.4126(4) 0.2415(4) 0.049(2) Uani d . 1 . N
  N12 -0.0471(2) 0.4646(5) 0.1685(6) 0.076(2) Uani d . 1 . N
  C1 0.1294(3) 0.2436(6) 0.4030(7) 0.063(2) Uani d . 1 . C
  H1A 0.1529(3) 0.1846(6) 0.4056(7) 0.075 Uiso calc R 1 . H
  C2 0.1094(4) 0.2978(6) 0.4944(7) 0.069(2) Uani d . 1 . C
  H2A 0.1161(4) 0.2831(6) 0.5698(7) 0.082 Uiso calc R 1 . H
  C3 0.0771(3) 0.3793(6) 0.4500(6) 0.058(2) Uani d . 1 . C
  H3A 0.0583(3) 0.4306(6) 0.4919(6) 0.069 Uiso calc R 1 . H
  C4 0.0798(3) 0.5046(6) 0.0524(6) 0.058(2) Uani d . 1 . C
  H4A 0.0632(3) 0.5718(6) 0.0518(6) 0.070 Uiso calc R 1 . H
  C5 0.1091(3) 0.4610(6) -0.0333(6) 0.065(2) Uani d . 1 . C
  H5A 0.1169(3) 0.4919(6) -0.1026(6) 0.078 Uiso calc R 1 . H
  C6 0.1250(3) 0.3630(6) 0.0030(6) 0.058(2) Uani d . 1 . C
  H6A 0.1459(3) 0.3146(6) -0.0387(6) 0.070 Uiso calc R 1 . H
  C7 0.0469(3) 0.1358(6) 0.0673(7) 0.074(2) Uani d . 1 . C
  H7A 0.0524(3) 0.1685(6) -0.0020(7) 0.089 Uiso calc R 1 . H
  C8 0.0126(3) 0.0501(7) 0.0870(9) 0.082(3) Uani d . 1 . C
  H8A -0.0092(3) 0.0124(7) 0.0359(9) 0.098 Uiso calc R 1 . H
  C9 0.0179(3) 0.0336(6) 0.1982(9) 0.086(3) Uani d . 1 . C
  H9A -0.0013(3) -0.0195(6) 0.2367(9) 0.103 Uiso calc R 1 . H
  C10 0.1937(3) 0.1179(5) 0.1256(6) 0.049(2) Uani d . 1 . C
  H10A 0.1728(3) 0.0577(5) 0.1076(6) 0.059 Uiso calc R 1 . H
  C11 0.2498(3) 0.1294(6) 0.1143(7) 0.067(2) Uani d . 1 . C
  H11A 0.2750(3) 0.0790(6) 0.0871(7) 0.081 Uiso calc R 1 . H
  C12 0.2618(3) 0.2311(6) 0.1515(8) 0.073(2) Uani d . 1 . C
  H12A 0.2975(3) 0.2601(6) 0.1541(8) 0.087 Uiso calc R 1 . H
  C13 0.0175(3) 0.6369(5) 0.3136(10) 0.100(4) Uani d . 1 . C
  H13A -0.0211(3) 0.6306(5) 0.3083(10) 0.120 Uiso calc R 1 . H
  C14 0.0448(3) 0.7251(6) 0.3461(12) 0.122(5) Uani d . 1 . C
  H14A 0.0300(3) 0.7916(6) 0.3641(12) 0.147 Uiso calc R 1 . H
  C15 0.1006(3) 0.6934(5) 0.3466(9) 0.090(3) Uani d . 1 . C
  H15A 0.1299(3) 0.7367(5) 0.3703(9) 0.107 Uiso calc R 1 . H
  C16 -0.0403(2) 0.3286(5) 0.2856(9) 0.068(2) Uani d . 1 . C
  H16A -0.0253(2) 0.2796(5) 0.3360(9) 0.081 Uiso calc R 1 . H
  C17 -0.0930(3) 0.3268(7) 0.2448(9) 0.088(3) Uani d . 1 . C
  H17A -0.1220(3) 0.2804(7) 0.2633(9) 0.106 Uiso calc R 1 . H
  C18 -0.0936(3) 0.4094(8) 0.1698(8) 0.092(3) Uani d . 1 . C
  H18A -0.1241(3) 0.4249(8) 0.1241(8) 0.110 Uiso calc R 1 . H
  C19 0.3056(3) 0.5220(5) 0.0935(6) 0.047(2) Uani d . 1 . C
  C20 0.3561(3) 0.4852(6) 0.0550(7) 0.060(2) Uani d . 1 . C
  H20A 0.3865(3) 0.4790(6) 0.1032(7) 0.073 Uiso calc R 1 . H
  C21 0.3610(4) 0.4570(6) -0.0596(8) 0.075(2) Uani d . 1 . C
  H21A 0.3952(4) 0.4334(6) -0.0871(8) 0.090 Uiso calc R 1 . H
  C22 0.3169(4) 0.4638(5) -0.1300(7) 0.069(2) Uani d . 1 . C
  H22A 0.3208(4) 0.4440(5) -0.2049(7) 0.083 Uiso calc R 1 . H
  C23 0.2666(4) 0.4994(7) -0.0914(7) 0.074(2) Uani d . 1 . C
  H23A 0.2365(4) 0.5047(7) -0.1404(7) 0.088 Uiso calc R 1 . H
  C24 0.2602(3) 0.5277(6) 0.0196(7) 0.062(2) Uani d . 1 . C
  H24A 0.2256(3) 0.5508(6) 0.0456(7) 0.075 Uiso calc R 1 . H
  C25 0.3154(3) 0.4422(5) 0.3950(6) 0.049(2) Uani d . 1 . C
  C26 0.2726(3) 0.3903(6) 0.4527(6) 0.064(2) Uani d . 1 . C
  H26A 0.2357(3) 0.4051(6) 0.4343(6) 0.077 Uiso calc R 1 . H
  C27 0.2840(4) 0.3184(7) 0.5355(8) 0.089(3) Uani d . 1 . C
  H27A 0.2547(4) 0.2855(7) 0.5737(8) 0.107 Uiso calc R 1 . H
  C28 0.3381(5) 0.2940(7) 0.5631(8) 0.090(3) Uani d . 1 . C
  H28A 0.3457(5) 0.2441(7) 0.6189(8) 0.108 Uiso calc R 1 . H
  C29 0.3809(4) 0.3437(6) 0.5078(7) 0.080(3) Uani d . 1 . C
  H29A 0.4178(4) 0.3270(6) 0.5256(7) 0.096 Uiso calc R 1 . H
  C30 0.3699(3) 0.4183(5) 0.4260(7) 0.066(2) Uani d . 1 . C
  H30A 0.3994(3) 0.4533(5) 0.3909(7) 0.079 Uiso calc R 1 . H
  B1 0.1143(3) 0.2490(6) 0.1850(7) 0.044(2) Uani d . 1 . B
  B2 0.0475(3) 0.4472(5) 0.2563(11) 0.048(2) Uani d . 1 . B
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Sn 0.0470(2) 0.0396(2) 0.0408(2) -0.0012(2) -0.0014(3) -0.0013(3)
  Cl1 0.0562(8) 0.0682(8) 0.0632(12) -0.0192(7) -0.0078(13) 0.0022(13)
  Cl2 0.0695(10) 0.0453(7) 0.0710(11) 0.0094(8) -0.0045(10) -0.0074(8)
  O1 0.042(2) 0.052(2) 0.076(4) -0.008(2) 0.003(3) -0.017(4)
  N1 0.051(3) 0.040(3) 0.047(3) 0.009(2) -0.001(3) 0.000(2)
  N2 0.041(3) 0.045(3) 0.046(3) 0.008(2) 0.004(3) -0.006(3)
  N3 0.034(3) 0.050(3) 0.048(3) 0.004(3) 0.003(3) 0.008(3)
  N4 0.039(3) 0.049(3) 0.044(3) 0.002(3) 0.002(3) -0.003(3)
  N5 0.043(3) 0.045(3) 0.053(3) 0.001(2) -0.004(3) -0.007(3)
  N6 0.081(4) 0.081(3) 0.098(7) -0.025(3) -0.023(5) 0.032(5)
  N7 0.037(2) 0.041(2) 0.054(3) 0.000(2) -0.004(3) -0.010(3)
  N8 0.034(3) 0.063(3) 0.084(5) 0.005(2) -0.013(3) -0.020(3)
  N9 0.038(2) 0.045(2) 0.083(6) 0.004(2) 0.008(3) -0.005(3)
  N10 0.057(3) 0.047(2) 0.078(5) 0.000(2) 0.010(3) -0.008(3)
  N11 0.038(2) 0.055(3) 0.055(5) 0.000(2) 0.002(2) 0.009(3)
  N12 0.046(3) 0.098(4) 0.085(5) -0.007(3) -0.019(4) 0.036(4)
  C1 0.077(6) 0.045(4) 0.066(5) 0.015(4) -0.017(5) 0.005(4)
  C2 0.093(6) 0.075(5) 0.038(4) 0.004(5) -0.005(4) 0.002(4)
  C3 0.064(5) 0.060(5) 0.049(5) -0.001(4) -0.001(4) 0.001(4)
  C4 0.048(4) 0.067(4) 0.060(5) -0.004(4) -0.009(4) 0.023(4)
  C5 0.064(5) 0.086(6) 0.044(4) 0.004(4) -0.003(4) 0.020(4)
  C6 0.048(4) 0.080(5) 0.047(4) -0.001(4) 0.005(3) -0.011(4)
  C7 0.072(5) 0.085(5) 0.066(5) -0.027(5) -0.003(5) -0.009(5)
  C8 0.059(5) 0.094(6) 0.093(7) -0.018(5) -0.013(5) -0.022(6)
  C9 0.077(6) 0.072(5) 0.109(8) -0.039(4) -0.024(6) 0.016(5)
  C10 0.050(4) 0.053(3) 0.046(4) 0.002(3) -0.001(3) -0.012(3)
  C11 0.046(4) 0.070(5) 0.086(6) 0.019(4) 0.002(4) -0.022(5)
  C12 0.047(4) 0.077(5) 0.094(6) 0.000(4) -0.014(5) -0.020(5)
  C13 0.054(4) 0.051(3) 0.195(13) 0.009(3) 0.053(6) -0.018(6)
  C14 0.076(6) 0.059(4) 0.232(15) 0.012(4) 0.065(8) -0.037(7)
  C15 0.070(5) 0.050(4) 0.148(9) -0.007(4) 0.039(6) -0.033(5)
  C16 0.055(4) 0.070(4) 0.079(7) -0.001(3) -0.006(5) 0.014(5)
  C17 0.058(4) 0.100(5) 0.106(9) -0.026(4) -0.024(5) 0.024(6)
  C18 0.050(4) 0.133(7) 0.092(7) -0.008(5) -0.024(5) 0.027(7)
  C19 0.056(4) 0.044(3) 0.041(3) -0.002(3) 0.008(3) -0.004(3)
  C20 0.058(4) 0.062(4) 0.061(5) -0.001(4) 0.006(4) -0.015(4)
  C21 0.082(6) 0.066(5) 0.078(6) -0.001(4) 0.028(5) -0.017(5)
  C22 0.108(7) 0.054(4) 0.046(4) -0.027(4) 0.008(5) -0.007(4)
  C23 0.099(7) 0.076(5) 0.046(4) -0.024(5) -0.012(5) 0.002(4)
  C24 0.061(5) 0.066(5) 0.060(5) -0.009(4) -0.008(4) 0.001(4)
  C25 0.065(4) 0.041(3) 0.040(3) 0.003(3) -0.004(3) -0.002(3)
  C26 0.080(5) 0.053(4) 0.059(5) -0.018(4) 0.000(5) 0.007(4)
  C27 0.124(8) 0.079(5) 0.065(6) -0.036(6) 0.000(6) 0.019(5)
  C28 0.127(8) 0.070(5) 0.072(6) -0.008(6) -0.019(6) 0.027(5)
  C29 0.089(6) 0.075(5) 0.076(6) 0.019(5) -0.018(5) 0.008(5)
  C30 0.076(5) 0.054(4) 0.068(5) 0.008(4) -0.002(5) 0.007(4)
  B1 0.040(4) 0.043(4) 0.048(5) 0.013(3) -0.012(4) -0.009(4)
  B2 0.040(3) 0.042(3) 0.062(6) 0.002(3) -0.005(5) 0.001(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Sn Cl1 . 2.4686(14) yes
  Sn Cl2 . 2.338(2) yes
  Sn O1 . 2.304(3) yes
  Sn C19 . 2.121(7) yes
  Sn C25 . 2.123(6) yes
  N1 C1 . 1.344(9) ?
  N1 N2 . 1.359(6) ?
  N1 B1 . 1.561(10) ?
  N2 C3 . 1.319(9) ?
  N2 B2 . 1.529(11) ?
  N3 C4 . 1.351(8) ?
  N3 N4 . 1.359(7) ?
  N3 B2 . 1.588(13) ?
  N4 C6 . 1.317(9) ?
  N4 B1 . 1.549(9) ?
  N5 C7 . 1.333(9) ?
  N5 N6 . 1.361(8) ?
  N5 B1 . 1.500(9) ?
  N6 C9 . 1.313(9) ?
  N7 C10 . 1.332(7) ?
  N7 N8 . 1.367(6) ?
  N7 B1 . 1.532(9) ?
  N8 C12 . 1.318(8) ?
  N9 C13 . 1.316(7) ?
  N9 N10 . 1.385(7) ?
  N9 B2 . 1.481(8) ?
  N10 C15 . 1.288(8) ?
  N11 C16 . 1.344(8) ?
  N11 N12 . 1.358(7) ?
  N11 B2 . 1.524(8) ?
  N12 C18 . 1.310(9) ?
  C1 C2 . 1.369(11) ?
  C2 C3 . 1.385(10) ?
  C4 C5 . 1.354(10) ?
  C5 C6 . 1.356(10) ?
  C7 C8 . 1.373(11) ?
  C8 C9 . 1.346(13) ?
  C10 C11 . 1.356(8) ?
  C11 C12 . 1.379(9) ?
  C13 C14 . 1.340(10) ?
  C14 C15 . 1.394(10) ?
  C16 C17 . 1.352(9) ?
  C17 C18 . 1.366(12) ?
  C19 C20 . 1.371(9) ?
  C19 C24 . 1.400(9) ?
  C20 C21 . 1.414(11) ?
  C21 C22 . 1.350(11) ?
  C22 C23 . 1.362(11) ?
  C23 C24 . 1.377(11) ?
  C25 C30 . 1.386(10) ?
  C25 C26 . 1.394(10) ?
  C26 C27 . 1.363(11) ?
  C27 C28 . 1.371(12) ?
  C28 C29 . 1.367(12) ?
  C29 C30 . 1.374(10) ?
_cod_database_code 2008050